Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.284 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.446 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + MoO2 |
Band Gap0.650 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.9 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 263.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 294.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 147.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 232.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 294.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 231.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 231.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 286.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 206.5 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 134.1 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 263.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 123.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 327.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 246.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 310.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 286.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 155.3 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 324.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 231.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 263.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 324.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 147.8 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 231.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 324.4 |
InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 314.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 294.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 286.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 164.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 331.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 245.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 196.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 49.1 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 263.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.0 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 343.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 197.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 -1> | 197.7 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 231.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 155.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 263.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 344.8 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 231.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2Sb3O8 (mvc-2971) | 0.7242 | 0.287 | 3 |
Al2W2O7 (mvc-3847) | 0.6221 | 0.428 | 3 |
LiAgF3 (mp-752837) | 0.6226 | 0.050 | 3 |
ZrIn2O5 (mp-1094015) | 0.7309 | 0.119 | 3 |
LiCuF3 (mp-752701) | 0.7428 | 0.018 | 3 |
Mg2SbWO6 (mvc-5023) | 0.6503 | 0.169 | 4 |
Mg2AgWO6 (mvc-5009) | 0.6650 | 0.097 | 4 |
Mg2BiWO6 (mvc-4979) | 0.6259 | 0.112 | 4 |
Ca2Ta2NiO8 (mvc-2726) | 0.6787 | 0.269 | 4 |
Ca2Nb2NiO8 (mvc-530) | 0.6742 | 0.268 | 4 |
LaMgFeCuO6 (mvc-8936) | 0.6663 | 0.092 | 5 |
LaZnFeSnO6 (mvc-9039) | 0.6932 | 0.149 | 5 |
LaZnFeSbO6 (mvc-9031) | 0.6913 | 0.270 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.6865 | 0.150 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.6914 | 0.292 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Al Mo_pv O |
Final Energy/Atom-6.9965 eV |
Corrected Energy-177.8780 eV
-177.8780 eV = -153.9220 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 9.8321 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)